Methyl 3-(benzylthio)propionate
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Basic information
- CAS
5331-36-2- Standard SMILES
COC(=O)CCSCc1ccccc1- InChIKey
KFRBVHFYLRIKNQ-UHFFFAOYSA-N- Molecular formula
- C11H14O2S
- Average molar mass
- 210.29 g/mol
- Monoisotopic mass
- 210.07145086
Names & identifiers
- Preferred name
- Methyl 3-(benzylthio)propionate
- IUPAC
- methyl 3-benzylsulfanylpropanoate
- English name
- 3-(Benzylthio)propionic acid methyl ester
- Molecular formula
- C11H14O2S
- Molecular weight
- 210.29
Names & synonyms
Methyl 3-(benzylthio)propionate5331-36-2DTXSID40277416RefChem:157427DTXCID90228574666-842-1methyl 3-(benzylthio)propanoatemethyl 3-(benzylsulfanyl)propanoateMETHYL-3-PROPIONATESCHEMBL8895881NSC2278NSC-2278
Show more names
methyl 3-(phenylmethylsulfanyl)propanoate3-(Benzylthio)propionic acid methyl esterPropanoic acid, 3-[(phenylmethyl)thio]-, methyl ester
AKOS008951625
Database identifiers
- CAS
5331-36-2- PubChem CID
- 220052
- DTXSID
DTXSID40277416- EC Number
- 666-842-1
- Nikkaji
- J105.110E
Properties
Computed structural propertiesFilling in
- XLogP
- 2.2
- Topological polar surface area
- 51.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 6
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 165
Physicochemical properties
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302
- Precautionary statements
- 264 · P264-P270-P301+P312-P330-P501
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302
- Precautionary statements
- P264-P270-P301+P312-P330-P501
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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